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IRAK-4 Peptide substrate

CAT: 0804-HY-P5432-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P5432-01Size:1 mg
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Description
IRAK-4 Peptide substrate (IRAK-1 (360-380) ) is a biological active peptide. (This is a substrate peptide for Interleukin-1 Receptor-Associated Kinase (IRAK) 4)
CAS Number
2837877-90-2
Product Name Alternative
IRAK-1 (360-380)
UNSPSC
12352209
Target
IRAK
Type
Peptides
Related Pathways
Immunology/Inflammation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/irak-4-peptide-substrate.html
Purity
99.05
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
C([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@H](CC1=CC=CC=C1)NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=CC=C2)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CCCCN)N)=O)CCCCN)=O)C)=O)CCCNC(=N)N)=O)=O)CO)=O)CCCNC(=N)N)=O)=O)C)=O)=O)CO)=O)CO)(=O)N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)C)=O)[C@H](C)C)=O)CCSC)=O)CO)=O)CO)=O)CCC(N)=O)=O)CO)=O)CCC3
Molecular Formula
C97H161N33O29S
Molecular Weight
2285.58
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

IRAK-4 Peptide substrate
CAS Number2837877-90-2
PubChem CID175666995
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC97H161N33O29S
Molecular Weight2285.6
XLogP-13.8
Topological Polar Surface Area1060
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count36
Rotatable Bond Count80
Heavy Atom Count160
Formal Charge0
Complexity4820
SMILES
C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C97H161N33O29S/c1-50(2)74(92(156)114-53(5)77(141)121-62(94(158)159)29-19-38-110-97(106)107)129-83(147)61(33-40-160-6)120-88(152)67(46-133)126-90(154)68(47-134)124-82(146)60(31-32-72(101)137)119-89(153)69(48-135)127-91(155)71-30-20-39-130(71)93(157)70(49-136)128-86(150)65(44-131)115-73(138)43-111-75(139)51(3)112-84(148)63(41-54-21-9-7-10-22-54)122-81(145)59(28-18-37-109-96(104)105)118-87(151)66(45-132)125-85(149)64(42-55-23-11-8-12-24-55)123-80(144)58(27-17-36-108-95(102)103)116-76(140)52(4)113-79(143)57(26-14-16-35-99)117-78(142)56(100)25-13-15-34-98/h7-12,21-24,50-53,56-71,74,131-136H,13-20,25-49,98-100H2,1-6H3,(H2,101,137)(H,111,139)(H,112,148)(H,113,143)(H,114,156)(H,115,138)(H,116,140)(H,117,142)(H,118,151)(H,119,153)(H,120,152)(H,121,141)(H,122,145)(H,123,144)(H,124,146)(H,125,149)(H,126,154)(H,127,155)(H,128,150)(H,129,147)(H,158,159)(H4,102,103,108)(H4,104,105,109)(H4,106,107,110)/t51-,52-,53-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-/m0/s1
InChIKey
KKRLYLDAJDJVGM-HQDVZIKDSA-N
Chemical Structure
2D Structure
2D structure of IRAK-4 Peptide substrate
CAS: 2837877-90-2
CID: 175666995
Formula: C97H161N33O29S
MW: 2285.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2285.6
XLogP3-13.8
Hydrogen Bond Donor Count39
Hydrogen Bond Acceptor Count36
Rotatable Bond Count80
Exact Mass2285.1892222
Monoisotopic Mass2284.1858674
Topological Polar Surface Area1060 Ų
Heavy Atom Count160
Formal Charge0
Complexity4820
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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